3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile

C22H14BrF2NO — CID 4534083

IUPAC3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cc(Br)ccc1OCc1ccc(F)cc1)c1ccccc1F
InChIInChI=1S/C22H14BrF2NO/c23-18-7-10-22(27-14-15-5-8-19(24)9-6-15)16(12-18)11-17(13-26)20-3-1-2-4-21(20)25/h1-12H,14H2
InChIKeyJKQHWDFFZTVYOZ-UHFFFAOYSA-N
MW426.26 g/mol
LogP6.37
Rot. Bonds5

About 3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile

3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 4534083) has the molecular formula C22H14BrF2NO and a molecular weight of 426.26 g/mol. Its IUPAC name is 3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
PubChem CID4534083
Molecular FormulaC22H14BrF2NO
Molecular Weight426.26 g/mol
Exact Mass425.02
IUPAC Name3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cc(Br)ccc1OCc1ccc(F)cc1)c1ccccc1F
InChIInChI=1S/C22H14BrF2NO/c23-18-7-10-22(27-14-15-5-8-19(24)9-6-15)16(12-18)11-17(13-26)20-3-1-2-4-21(20)25/h1-12H,14H2
InChIKeyJKQHWDFFZTVYOZ-UHFFFAOYSA-N
XLogP6.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.26
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 124553735
3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 5201506
(E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 124549676
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 124540867
4-[(E)-2-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
CID 124549489
2-[[4-bromo-2-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 2971737
(NZ)-N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 5407965
(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 124548617
3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 4619439
(Z)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126379362
2-(2-chlorophenyl)-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
CID 5252676
(Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652535

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile (CID 4534083) is 3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile is N#CC(=Cc1cc(Br)ccc1OCc1ccc(F)cc1)c1ccccc1F.
What is the InChIKey of 3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is JKQHWDFFZTVYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrF2NO/c23-18-7-10-22(27-14-15-5-8-19(24)9-6-15)16(12-18)11-17(13-26)20-3-1-2-4-21(20)25/h1-12H,14H2.
What are the key properties of 3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 426.26 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 4534083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).